GENERAL INFO

Title: 000188328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 11
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1582.36075760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9588 -2.9596 0.3631 7.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2348 -182.4596 -173.6995 17.1297 -18.3813 9.6259

JOB |

Energies

Energy Value Units
SCF Done: -1582.36062804 Eh
Zero-point correction 0.452152 Eh
Thermal correction to Energy 0.482775 Eh
Thermal correction to Enthalpy 0.483719 Eh
Thermal correction to Gibbs Free Energy 0.389764 Eh
Sum of electronic and zero-point Energies -1581.908476 Eh
Sum of electronic and thermal Energies -1581.877853 Eh
Sum of electronic and thermal Enthalpies -1581.876909 Eh
Sum of electronic and thermal Free Energies -1581.970864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1705 -2.2879 -0.8145 7.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9182 -191.5466 -166.7981 23.6521 -5.6859 -1.6151

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